Table 4.
The NLO properties for compound (7), at B3LYP/6–311++G(d,p) level in CHCl3.
| I | II | III | IV | V | VI | |
|---|---|---|---|---|---|---|
| μ (Debye) | ||||||
| μx | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| μy | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| μz | 3.22 | 4.04 | 3.90 | 3.56 | 5.59 | 5.54 |
| μ | 3.22 | 4.04 | 3.90 | 3.56 | 5.59 | 5.54 |
| α, Esu (x10−24) | ||||||
| α0 | 42.91 | 42.80 | 42.78 | 42.74 | 42.85 | 42.77 |
| Δα | 17.56 | 17.39 | 16.83 | 18.89 | 18.66 | 17.64 |
| β, esu (x10−30) | ||||||
| βx | -4.21 | -3.71 | 1.39 | 1.30 | 2.47 | 1.10 |
| βy | 2.61 | 1.09 | 1.77 | 2.17 | -1.00 | -0.99 |
| βz | -3.55 | -4.24 | -4.77 | -4.85 | -2.74 | -3.26 |
| β | 6.09 | 5.74 | 5.28 | 5.47 | 3.82 | 3.58 |
∗The abbreviations are as μ, the static dipole moment, α; the linear polarizability, Δα, the anisotropy of the polarizability; β, the frequency independent first-order hyperpolarizability according to the x, y, x components of the coordinate system.